Journal of Applied Crystallography最新文献_第5页

SAStutorials.org - online tutorials on small-angle scattering data analysis. 关于小角度散射数据分析的在线教程。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-28 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725001062

Andreas Haahr Larsen, Jeppe Breum Jacobsen, Melissa Ann Graewert, Lau Blom Grøndahl, Carsten Svaneborg, Federica Sebastiani, Alexey G Kikhney, Arwen Irene Ingrid Tyler, Shinji Kihara, Kristian Lytje, Jan Skov Pedersen, Neshat Moslehi, Ilja Voets, Bence Fehér, Viktor Holm-Janas, Jesper Bruun, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard

{"title":"SAStutorials.org - online tutorials on small-angle scattering data analysis.","authors":"Andreas Haahr Larsen, Jeppe Breum Jacobsen, Melissa Ann Graewert, Lau Blom Grøndahl, Carsten Svaneborg, Federica Sebastiani, Alexey G Kikhney, Arwen Irene Ingrid Tyler, Shinji Kihara, Kristian Lytje, Jan Skov Pedersen, Neshat Moslehi, Ilja Voets, Bence Fehér, Viktor Holm-Janas, Jesper Bruun, Martin Cramer Pedersen, Jacob Judas Kain Kirkensgaard","doi":"10.1107/S1600576725001062","DOIUrl":"10.1107/S1600576725001062","url":null,"abstract":"Small-angle X-ray and neutron scattering (SAXS and SANS) are versatile techniques for studying the structure of various materials and particles, enabling investigations of structures from a few to hundreds of nanometres. However, interpreting SAXS or SANS data can be challenging, hence the need for effective training. Here, we present the website SAStutorials.org, which offers tutorials on small-angle scattering (SAS) data analysis. The website serves as a learning platform that supports active learning both in the classroom and through self-study. The tutorials cover basic concepts, advanced modelling and theoretical aspects of SAS. Each tutorial follows a structure based on the principle of SOLO taxonomy, guiding learners from minimal or no knowledge in a given area to the ability to tackle real-world problems. SAStutorials.org has been developed as a community tool, providing tutorials that encompass a broad range of data analysis types, leveraging various programs and investigating different materials. Moreover, the website and all its data are open source, encouraging contributions from the community.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"603-608"},"PeriodicalIF":6.1,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957407/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Crystallographic, electronic and vibrational properties of 2D silicate monolayers. 二维硅酸盐单层的晶体学、电子学和振动特性。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-17 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000731

Gianfranco Ulian, Giovanni Valdrè

{"title":"Crystallographic, electronic and vibrational properties of 2D silicate monolayers.","authors":"Gianfranco Ulian, Giovanni Valdrè","doi":"10.1107/S1600576725000731","DOIUrl":"10.1107/S1600576725000731","url":null,"abstract":"Phyllosilicates are promising materials for optoelectronic applications because of their interesting electronic and magnetic properties that can be modulated by specific ionic substitutions. They can be easily exfoliated down to a single layer, enabling their use in specific 2D applications, such as the creation of van der Waals heterostructures and other materials with tailored physical properties. The present work reports a theoretical investigation of the structural, electronic, Raman and infrared properties of the (001) monolayer of phlogopite [K(Mg,Fe)3Si3AlO10(OH)2, with Mg/Fe ratio ≥ 2] and how they change with different Fe2+/Mg2+ substitutions in the structure. Although other cations could occupy the octahedral sheet positions in phlogopite (and phyllosilicate in general), here the focus is only on Fe2+/Mg2+ substitution. To this aim, density functional theory simulations were performed using the B3LYP functional, including long-range interactions in the physical treatment. The structure of the single layer of phlogopite showed a decrease of the tetrahedral rotation angle near the interlayer cations in comparison with that of the bulk mineral, which led to a tetrahedral sheet with a hexagonal pattern close to ideality, and an electronic band structure with a decreased band gap energy, down to about 3 eV. All results were discussed against the few available experimental and theoretical data in the scientific literature, finding good agreement but also further extending the knowledge of this interesting natural 2D material.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"349-362"},"PeriodicalIF":6.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957405/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764091","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A generic cross-seeding approach to protein crystallization. 蛋白质结晶的一种通用交叉播种方法。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-17 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000457

Ido Caspy, Shan Tang, Dom Bellini, Fabrice Gorrec

引用次数: 0

An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts. 固体核磁共振与粉末衍射相结合的先进方法应用于新合成的异硫脲盐。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-11 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576724012378

Jan Rohlíček, Václav Eigner, Jiří Czernek, Jiří Brus

{"title":"An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.","authors":"Jan Rohlíček, Václav Eigner, Jiří Czernek, Jiří Brus","doi":"10.1107/S1600576724012378","DOIUrl":"10.1107/S1600576724012378","url":null,"abstract":"The focus here is on the structural study of iso-thio-uronium salts and the application of intermolecular distances obtained by solid-state NMR (ssNMR) in determining crystal structures from powder diffraction data. The synthesis of three new tetra-fluoro-borate salts and two bromide salts of iso-thio-uronium compounds is presented first, followed by structural and spectroscopic studies. The tetra-fluoro-borates were further analysed using advanced ssNMR techniques to obtain a set of intermolecular 19F⋯13C, 11B⋯11B, 1H⋯1H and 13C⋯1H distances with an estimation of their precision. These distances were subsequently used as restraints in the crystal structure determination process from simulated powder diffraction data. The results show that using intermolecular distances obtained by ssNMR can increase the probability of finding the correct solution, creating new opportunities for the structural analysis of poorly diffracting compounds. This approach paves the way for solving more complex substances, such as solvates, cocrystals or complex polymorphs with many independent molecules, where traditional powder X-ray diffraction methods often reach their limits.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"321-332"},"PeriodicalIF":6.1,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957416/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764088","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Size-exclusion chromatography-small-angle neutron scattering system optimized for an instrument with medium neutron flux. 中等中子通量仪器的排粒径色谱-小角中子散射系统优化。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-11 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000779

Ken Morishima, Rintaro Inoue, Tatsuo Nakagawa, Masahiro Shimizu, Ritsuki Sakamoto, Tatsuro Oda, Koichi Mayumi, Masaaki Sugiyama

{"title":"Size-exclusion chromatography-small-angle neutron scattering system optimized for an instrument with medium neutron flux.","authors":"Ken Morishima, Rintaro Inoue, Tatsuo Nakagawa, Masahiro Shimizu, Ritsuki Sakamoto, Tatsuro Oda, Koichi Mayumi, Masaaki Sugiyama","doi":"10.1107/S1600576725000779","DOIUrl":"10.1107/S1600576725000779","url":null,"abstract":"Biomacromolecular solutions inevitably contain impurities in addition to the target biomacromolecules. This has been a major obstacle to achieving high-precision solution scattering measurements. To overcome this problem, small-angle X-ray scattering (SAXS) coupled with size-exclusion chromatography (SEC-SAXS) has been developed. This method involves injecting the solution eluted by SEC directly into a measurement cell and conducting SAXS measurements during the elution of the target biomacromolecule. This technique has resulted in a paradigm shift in biomacromolecule solution scattering. Currently, the application of the SEC-SAXS system to small-angle neutron scattering (SANS) is being advanced. However, since the target biomacro-mol-ecules in the sample solution are not only purified but also diluted by SEC and pass through the sample cell in a short time, this method is being implemented in SANS instruments at high neutron flux. Here, we developed a new type of SEC-SANS system that can operate effectively with a SANS instrument at medium neutron flux. Its key innovation is the design and optimization of a dedicated flow path that allows for the storage of only the target biomolecules eluted from SEC in the sample cell. This innovation enables long-duration measurements, termed the 'stopping mode', for SEC samples. Consequently, this method allows for acquiring high-precision solution scattering data for target biomacromol-ecules, enabling SEC-SANS measurements even with SANS instruments at medium neutron flux.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"595-602"},"PeriodicalIF":6.1,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957415/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143763545","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Insights into distorted lamellar phases with small-angle scattering and machine learning. 用小角散射和机器学习研究扭曲层状相。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-11 eCollection Date: 2025-04-01 DOI: 10.1107/S1600576725000317

Chi-Huan Tung, Lijie Ding, Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Bobby G Sumpter, Changwoo Do, Wei-Ren Chen

{"title":"Insights into distorted lamellar phases with small-angle scattering and machine learning.","authors":"Chi-Huan Tung, Lijie Ding, Guan-Rong Huang, Lionel Porcar, Yuya Shinohara, Bobby G Sumpter, Changwoo Do, Wei-Ren Chen","doi":"10.1107/S1600576725000317","DOIUrl":"10.1107/S1600576725000317","url":null,"abstract":"Lamellar phases are essential in various soft matter systems, with topological defects significantly influencing their mechanical properties. In this report, we present a machine-learning approach for quantitatively analyzing the structure and dynamics of distorted lamellar phases using scattering techniques. By leveraging the mathematical framework of Kolmogorov-Arnold networks, we demonstrate that the conformations of these distorted phases - expressed as superpositions of complex waves - can be reconstructed from small-angle scattering intensities. Through the contour analysis of wave field phase singularities, we obtain the statistics of the spatial distribution of topological defects. Furthermore, we establish that the temporal evolution of these defects can be derived from the time-dependent traveling wave field, informed by the dispersion relation of spectral components. This method opens new avenues for investigating the dynamics of distorted lamellar phases using various dynamic scattering techniques such as neutron spin echo and X-ray photon correlation spectroscopy. These findings enhance our microscopic understanding of how defects influence the physical properties of lamellar materials, with implications for both equilibrium and non-equilibrium states in general lamellar systems.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 2","pages":"523-534"},"PeriodicalIF":6.1,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11957410/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143764095","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Method of precise optical crystal alignment by tilting the diamond anvil cell. 倾斜金刚石砧单元的精确光学晶体对准方法。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724012500

Eduard B Rusanov, Michael D Wörle, Maksym V Kovalenko

引用次数: 0

First-principles calculations of quartz-coesite interfaces. 石英-钴矿界面的第一性原理计算。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576725000093

Tim Schaffrinna, Victor Milman, Björn Winkler

{"title":"First-principles calculations of quartz-coesite interfaces.","authors":"Tim Schaffrinna, Victor Milman, Björn Winkler","doi":"10.1107/S1600576725000093","DOIUrl":"10.1107/S1600576725000093","url":null,"abstract":"Atomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation. Our analysis revealed that the orientation relationships between quartz and coesite, namely (1011)Qz||(010)Coe and (1321)Qz||(010)Coe, are consistent with experimental observations. Using density-functional-theory-based tight-binding model cal-culations, we determined an interface energy of approximately 660 mJ m-2 for these interfaces and strain energies of 196 (6) and 2760 (160) J mol-1 atom-1 for the (1321)Qz||(010)Coe and (1011)Qz||(010)Coe oriented interfaces, respectively. To visualize these interface structures and facilitate their identification in experiments, we simulated high-resolution transmission electron microscopy images and electron diffraction patterns.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"180-186"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798512/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Counter-diffusion studies of human transthyretin: the growth of high-quality crystals for X-ray and neutron crystallography. 人甲状腺素的反扩散研究：用于x射线和中子晶体学的高质量晶体的生长。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011191

Clare De'Ath, Mizar F Oliva, Martine Moulin, Matthew P Blakeley, Michael Haertlein, Edward P Mitchell, José A Gavira, Matthew W Bowler, V Trevor Forsyth

引用次数: 0

Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification. 利用多晶硅对激光冲击影响下的新型高压相进行研究：一种点相位识别算法。

IF 6.1 3区材料科学

Journal of Applied Crystallography Pub Date : 2025-02-01 DOI: 10.1107/S1600576724011178

Rasool Doostkam, Luca Gelisio, Aycan Yurtsever, Ludovic Rapp, Andrei V Rode, Kenneth R Beyerlein

{"title":"Studying novel high-pressure phases in laser-shock-affected silicon using poly: an algorithm for spot-wise phase identification.","authors":"Rasool Doostkam, Luca Gelisio, Aycan Yurtsever, Ludovic Rapp, Andrei V Rode, Kenneth R Beyerlein","doi":"10.1107/S1600576724011178","DOIUrl":"10.1107/S1600576724011178","url":null,"abstract":"Fast quenching dynamics in confined laser-induced microexplosions have been shown to lead to localized shockwaves that can create nanometre-scale domains in novel high-pressure crystalline phases. In the case of silicon, new silicon polymorphs such as bt8-Si and st12-Si have been recently observed, which are predicted to have bandgaps desirable for photovoltaic applications. Identification of these phases has been previously achieved by analysis of selected-area electron diffraction (SAED) patterns taken from laser-shock-affected areas. However, this analysis was complicated by pattern overlap from the many crystallites in the selected area, and many spots were found to agree with multiple potential phases. To overcome this ambiguity and enable the identification of the phase of Bragg spots observed in SAED patterns from polymorphic nanomaterials, we developed a new algorithm that we termed poly. This method is based on maximizing the magnitude and angular correlation between observed diffraction spots and those values derived from a known potential phase. We present the performance of this algorithm on simulated electron diffraction patterns as well as experimental SAED patterns measured from laser-shock-affected silicon samples. We find that the most abundant phases in the affected areas are t32-Si and t32*-Si and report on their relaxation into other high-pressure silicon phases over the course of 90 days after the laser-induced confined microexplosion.","PeriodicalId":14950,"journal":{"name":"Journal of Applied Crystallography","volume":"58 Pt 1","pages":"128-137"},"PeriodicalIF":6.1,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11798519/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143364832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0